National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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II.A.1. (XV.A.)

Listing of experimental data for BeF (Beryllium monofluoride)

Other names
Beryllium fluoride;
State Conformation
2Σ C*V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation -169.87 8.00 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation -172.22 8.00 kJ mol-1 JANAF
Entropy (298.15K) entropy 205.75 0.04 J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.71   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 29.87   J K-1 mol-1 webbook
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 Σ 1247 1979HUB/HER      

vibrational zero-point energy: 623.7 cm-1
Calculated vibrational frequencies for BeF (Beryllium monofluoride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  1.48893   1979HUB/HER

Calculated rotational constants for BeF (Beryllium monofluoride).

Product of moments of inertia moments of inertia
11.32198amu Å2   1.880087E-39gm cm2
Geometric Data
picture of Beryllium monofluoride

Point Group C∞v

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rBeF 1.361   1 2 1979HUB/HER re


Atom x (Å) y (Å) z (Å)
Be1 0.0000 0.0000 0.0000
F2 0.0000 0.0000 1.3610

Atom - Atom Distances bond lengths
Distances in Å

  Be1 F2
Be1   1.3610
F2 1.3610  

Calculated geometries for BeF (Beryllium monofluoride).

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
Be-F 1


Atom 1 Atom 2
Be1 F2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2 1979HUB/HER 2Σ

Ionization Energies (eV)

Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.300 1.000     webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for BeF (Beryllium monofluoride).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for BeF (Beryllium monofluoride).

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squib reference DOI
1979HUB/HER Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules,, Van Nostrand Reinhold Co., 1979  
JANAF Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1.  
webbook NIST Chemistry Webbook (  

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